Structure of PDB 6wtn Chain A Binding Site BS01

Receptor Information
>6wtn Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHL
RDFEREIEILKSLQHDNIVKYKGVCYSRRNLKLIMEYLPYGSLRDYLQKH
KERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGD
FGLTKVLPQDKEYYKVESPIFWYAPESLTESKFSVASDVWSFGVVLYELF
TYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEI
YMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAGGSG
Ligand information
Ligand IDRXT
InChIInChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
InChIKeyHFNKQEVNSGCOJV-OAHLLOKOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N#CC[CH](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34
ACDLabs 12.01N#CCC(n1ncc(c1)c3ncnc2c3ccn2)C4CCCC4
CACTVS 3.385N#CC[C@H](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34
OpenEye OEToolkits 1.9.2c1c[nH]c2c1c(ncn2)c3cnn(c3)[C@H](CC#N)C4CCCC4
OpenEye OEToolkits 1.9.2c1c[nH]c2c1c(ncn2)c3cnn(c3)C(CC#N)C4CCCC4
FormulaC17 H18 N6
Name(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile;
Ruxolitinib
ChEMBLCHEMBL1789941
DrugBankDB08877
ZINCZINC000043207851
PDB chain6wtn Chain A Residue 1204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6wtn Degradation of Janus kinases in CRLF2-rearranged acute lymphoblastic leukemia.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		V863 A880 M929 E930 L932 R980 N981 L983 G993 D994
Binding residue
(residue number reindexed from 1)		V21 A38 M85 E86 L88 R136 N137 L139 G149 D150
Annotation score1
Binding affinityBindingDB: IC50=2.8nM,EC50=12nM,Kd=0.036000nM,Ki=0.100000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 R980 N981 D994
Catalytic site (residue number reindexed from 1) D132 R136 N137 D150
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6wtn, PDBe:6wtn, PDBj:6wtn
PDBsum6wtn
PubMed34110416
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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